2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C24H37N3O3+2 — CID 9130721

IUPAC2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOC[C@H](C)n1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3ccc(OC)cc3)CC2)c1C
InChIInChI=1S/C24H35N3O3/c1-18-14-23(20(3)27(18)19(2)17-29-4)24(28)16-26-12-10-25(11-13-26)15-21-6-8-22(30-5)9-7-21/h6-9,14,19H,10-13,15-17H2,1-5H3/p+2/t19-/m0/s1
InChIKeyBIGKJIDTIORCNW-IBGZPJMESA-P
MW415.58 g/mol
LogP0.49
Rot. Bonds9

About 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 9130721) has the molecular formula C24H37N3O3+2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID9130721
Molecular FormulaC24H37N3O3+2
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOC[C@H](C)n1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3ccc(OC)cc3)CC2)c1C
InChIInChI=1S/C24H35N3O3/c1-18-14-23(20(3)27(18)19(2)17-29-4)24(28)16-26-12-10-25(11-13-26)15-21-6-8-22(30-5)9-7-21/h6-9,14,19H,10-13,15-17H2,1-5H3/p+2/t19-/m0/s1
InChIKeyBIGKJIDTIORCNW-IBGZPJMESA-P
XLogP0.49
TPSA49.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9130250
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8972125
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9130502
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8616030
methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 7965316
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788071
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980653
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766210
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60589729
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4828398
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667527

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 9130721) is 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is COC[C@H](C)n1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3ccc(OC)cc3)CC2)c1C.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is BIGKJIDTIORCNW-IBGZPJMESA-P. The full InChI is InChI=1S/C24H35N3O3/c1-18-14-23(20(3)27(18)19(2)17-29-4)24(28)16-26-12-10-25(11-13-26)15-21-6-8-22(30-5)9-7-21/h6-9,14,19H,10-13,15-17H2,1-5H3/p+2/t19-/m0/s1.
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 415.58 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 9130721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).